polymlp-00070 (W-2024-07-19)

Energy distribution

../../../../_images/distribution2809.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred634.png

Equation of state

../../../../_images/polymlp_eos634.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep634.png

Phonon density of states

../../../../_images/polymlp_phonon_dos634.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-648333-[Pa]

-8.9046

-8.90314

icsd-76156-[bcc-W]

-8.9046

-8.90313

icsd-43216-[Sn(tI2)]

-8.9046

-8.90314

icsd-97742-[Sb2Te3]

-8.9046

-8.90338

icsd-31829-[Graphite(3R)]

-8.9046

-8.904

icsd-157920-[IrV]

-8.9046

-8.90315

icsd-246446-[Bi(III)]

-8.9046

-8.90314

icsd-194468-[I2]

-8.9046

-8.90466

icsd-656457-[Po(hR1)]

-8.9046

-8.90401

icsd-236858-[O8]

-8.9046

-8.9046

icsd-42679-[Sb(mP4)]

-8.9046

-8.90465

icsd-52412-[Sc]

-8.9046

-8.90465

icsd-162256-[Ga]

-8.90459

-8.90465

icsd-652876-[hcp-Mg]

-8.90459

-8.90464

icsd-653719-[Bi]

-8.90459

-8.90464

icsd-31692-[Pu(mP16)]

-8.90459

-8.90338

icsd-105489-[FeB]

-8.9045

-8.91148

icsd-109012-[Li(cI16)]

-8.90449

-8.91157

icsd-108326-[Cr3Si]

-8.82025

-8.8228

icsd-76041-[U(beta)]

-8.73345

-8.73188

icsd-280872-[Ta(tP30)]

-8.73345

-8.7319

icsd-76166-[U(beta)-CrFe]

-8.73345

-8.73191

icsd-30606-[Se(beta)]

-8.69073

-8.70618

icsd-189786-[Si(oS16)]

-8.61618

-8.6208

icsd-52501-[Te(mP4)]

-8.61613

-8.62079

icsd-248474-[Pu(oF8)]

-8.61369

-8.61987

icsd-43058-[Mn(alpha)-Mn(cI58)]

-8.61319

-8.61363

icsd-57192-[Cs(tP8)]

-8.60321

-8.59721

icsd-165725-[Co(tP28)]

-8.58169

-8.58834

icsd-642937-[Mn(cP20)]

-8.56189

-8.57298

icsd-653797-[Pu(mS34)]

-8.55696

-8.5659

icsd-168172-[I(Immm)]

-8.52151

-8.52257

icsd-248500-[O2(mS4)]

-8.52151

-8.52167

icsd-161381-[K(HP)]

-8.50101

-8.50729

icsd-26482-[N2(cP8)]

-8.48996

-8.49228

icsd-27249-[CO]

-8.48996

-8.49228

icsd-104296-[Hg(LT)]

-8.48562

-8.48928

icsd-616526-[As]

-8.48561

-8.48929

icsd-108682-[Pr(hP6)]

-8.48546

-8.49609

icsd-653381-[U]

-8.47983

-8.45788

icsd-52914-[ccp-Cu]

-8.41944

-8.41133

icsd-52916-[La]

-8.41721

-8.41617

icsd-652633-[Sm]

-8.40789

-8.40994

icsd-37090-[S6]

-8.38077

-8.38391

icsd-182760-[C(C2/m)]

-8.37035

-8.37633

icsd-187431-[CaHg2]

-8.36341

-8.36223

icsd-56897-[SmNiSb]

-8.36338

-8.36224

icsd-609832-[P(black)]

-8.17324

-8.17514

icsd-188336-[(Ca8)xCa2]

-8.17324

-8.17514

icsd-2091-[Se3S5]

-8.15493

-8.15996

icsd-43251-[S8(Fddd)]

-8.15054

-8.15147

icsd-173517-[Ge(HP)]

-8.14955

-8.15735

icsd-43539-[Ga(Cmcm)]

-8.10711

-8.11625

icsd-26463-[S12]

-8.06813

-8.07045

icsd-165132-[B28]

-8.04111

-8.06845

icsd-15535-[O2(hR2)]

-7.97328

-7.97693

icsd-189436-[B(tP50)]

-7.96765

-7.9694

icsd-189460-[MnP]

-7.9434

-7.94463

icsd-109018-[Cs(HP)]

-7.80022

-7.80559

icsd-236662-[Sn]

-7.78699

-7.78613

icsd-56503-[GaSb]

-7.78699

-7.78613

icsd-109035-[Ca.15Sn.85]

-7.74163

-7.74061

icsd-182587-[Nickeline-NiAs]

-7.74142

-7.74109

icsd-28540-[H2]

-7.70161

-7.70181

icsd-182732-[BN(P1)]

-7.7016

-7.7025

icsd-109028-[Bi(I4/mcm)]

-7.6441

-7.64656

icsd-62747-[B(hR12)]

-7.56405

-7.56765

icsd-653045-[Se(gamma)]

-7.46933

-7.47102

icsd-162242-[Ca(III)]

-7.46931

-7.47369

icsd-181082-[C(P1)]

-7.46925

-7.47396

icsd-43211-[Po(alpha)]

-7.46925

-7.47396

icsd-109027-[Sr(HP)]

-7.46925

-7.47534

icsd-88815-[Graphite(oS16)]

-7.43848

-7.44063

icsd-193439-[Graphite(2H)]

-7.2808

-7.28031

icsd-644520-[N2(epsilon)]

-7.26919

-7.27341

icsd-24892-[N2]

-7.22679

-7.22967

icsd-245956-[Ge]

-7.07108

-7.06437

icsd-88820-[Si(HP)]

-6.76879

-6.77045

icsd-185973-[C3N2]

-6.35669

-6.37673

icsd-30101-[Wurtzite-ZnS(2H)]

-6.33319

-6.33138

icsd-167204-[Ge(hP8)]

-6.31096

-6.31234

icsd-41979-[Diamond-C(cF8)]

-6.27407

-6.27584

icsd-245950-[Ge(cF136)]

-6.27274

-6.27845

icsd-181908-[Si(I4/mmm)]

-6.1649

-6.16863

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.8158

3.1687

3.1687

3.1687

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

69.3601

5.0937

5.0937

2.6733

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.8158

3.1687

3.1687

3.1687

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

146.7284

2.7772

2.7772

21.9673

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.8158

3.1687

3.1687

3.1687

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

193.7694

5.7867

5.7867

5.7867

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

18.0402

2.6227

2.6227

2.6227

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

64.923

4.0191

4.0191

4.0191

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.8158

3.1687

3.1687

3.1687

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.8158

3.1687

3.1687

3.1687

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

531.1

217.9

217.9

0.0

0.0

0.0

217.9

531.1

217.9

0.0

0.0

0.0

217.9

217.9

531.1

0.0

0.0

0.0

0.0

0.0

0.0

143.4

0.0

0.0

0.0

0.0

0.0

0.0

143.4

0.0

0.0

0.0

0.0

0.0

0.0

143.4
Elastic constants [Sn]

1

2

3

4

5

6

472.8

100.1

165.3

0.0

0.0

0.0

100.1

472.8

165.3

0.0

0.0

0.0

165.3

165.3

467.6

0.0

0.0

0.0

0.0

0.0

0.0

18.4

0.0

0.0

0.0

0.0

0.0

0.0

18.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

517.7

231.3

217.9

0.0

0.0

0.0

231.3

517.7

217.9

0.0

0.0

0.0

217.9

217.9

531.1

0.0

0.0

0.0

0.0

0.0

0.0

143.9

0.0

0.0

0.0

0.0

0.0

0.0

143.9

0.0

0.0

0.0

0.0

0.0

0.0

155.6
Elastic constants [Sm]

1

2

3

4

5

6

239.8

464.5

245.3

4.1

0.0

0.0

464.5

239.8

245.3

0.0

0.0

0.0

245.3

245.3

393.5

0.0

0.0

0.0

4.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

4.3

0.0

0.0

0.0

0.0

4.3

0.0
Elastic constants [La]

1

2

3

4

5

6

531.1

217.9

217.9

0.0

0.0

0.0

217.9

517.7

231.3

0.0

0.0

0.0

217.9

231.3

517.7

0.0

0.0

0.0

0.0

0.0

0.0

155.6

0.0

0.0

0.0

0.0

0.0

0.0

144.0

0.0

0.0

0.0

0.0

0.0

0.0

144.0
Elastic constants [diamond]

1

2

3

4

5

6

125.6

137.1

137.1

0.0

0.0

0.0

137.1

125.6

137.1

0.0

0.0

0.0

137.1

137.1

125.6

0.0

0.0

0.0

0.0

0.0

0.0

21.5

0.0

0.0

0.0

0.0

0.0

0.0

21.5

0.0

0.0

0.0

0.0

0.0

0.0

21.5
Elastic constants [sc]

1

2

3

4

5

6

488.0

48.1

48.1

0.0

0.0

0.0

48.1

488.0

48.1

0.0

0.0

0.0

48.1

48.1

488.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

195.7

428.6

428.6

0.0

0.0

0.0

428.6

195.7

428.6

0.0

0.0

0.0

428.6

428.6

195.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [bcc]

1

2

3

4

5

6

531.1

217.9

217.9

0.0

0.0

0.0

217.9

531.1

217.9

0.0

0.0

0.0

217.9

217.9

531.1

0.0

0.0

0.0

0.0

0.0

0.0

143.4

0.0

0.0

0.0

0.0

0.0

0.0

143.4

0.0

0.0

0.0

0.0

0.0

0.0

143.4
Elastic constants [hcp]

1

2

3

4

5

6

531.1

217.9

217.9

0.0

0.0

0.0

217.9

517.7

231.3

0.0

0.0

0.0

217.9

231.3

517.7

0.0

0.0

0.0

0.0

0.0

0.0

155.6

0.0

0.0

0.0

0.0

0.0

0.0

144.0

0.0

0.0

0.0

0.0

0.0

0.0

144.0