polymlp-00071 (V-2024-07-19)

Energy distribution

../../../../_images/distribution2803.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred628.png

Equation of state

../../../../_images/polymlp_eos628.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep628.png

Phonon density of states

../../../../_images/polymlp_phonon_dos628.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-2091-[Se3S5]

-6.46231

-6.46227

icsd-653719-[Bi]

-6.46226

-6.46248

icsd-105489-[FeB]

-6.45868

-6.45738

icsd-97742-[Sb2Te3]

-6.45865

-6.45811

icsd-656457-[Po(hR1)]

-6.45865

-6.45828

icsd-31829-[Graphite(3R)]

-6.45863

-6.45838

icsd-76156-[bcc-W]

-6.45862

-6.45811

icsd-43216-[Sn(tI2)]

-6.45862

-6.45811

icsd-52412-[Sc]

-6.45862

-6.45811

icsd-246446-[Bi(III)]

-6.45862

-6.45811

icsd-157920-[IrV]

-6.45862

-6.4581

icsd-648333-[Pa]

-6.45862

-6.4581

icsd-42679-[Sb(mP4)]

-6.45861

-6.4581

icsd-109012-[Li(cI16)]

-6.4586

-6.45755

icsd-30606-[Se(beta)]

-6.45858

-6.45808

icsd-194468-[I2]

-6.45858

-6.45805

icsd-108326-[Cr3Si]

-6.4083

-6.4071

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

-6.4066

-6.41524

icsd-76041-[U(beta)]

-6.40659

-6.41525

icsd-280872-[Ta(tP30)]

-6.40632

-6.4153

icsd-52501-[Te(mP4)]

-6.38227

-6.38617

icsd-57192-[Cs(tP8)]

-6.3821

-6.38449

icsd-639810-[In]

-6.37499

-6.37726

icsd-168172-[I(Immm)]

-6.37494

-6.37719

icsd-248474-[Pu(oF8)]

-6.36236

-6.3613

icsd-31692-[Pu(mP16)]

-6.35441

-6.35872

icsd-653381-[U]

-6.35424

-6.35894

icsd-52916-[La]

-6.34829

-6.34401

icsd-193439-[Graphite(2H)]

-6.34107

-6.34669

icsd-31170-[C(P63mc)]

-6.34099

-6.34669

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

-6.33944

-6.3434

icsd-56897-[SmNiSb]

-6.33797

-6.34058

icsd-187431-[CaHg2]

-6.33795

-6.34058

icsd-653797-[Pu(mS34)]

-6.33053

-6.32928

icsd-642937-[Mn(cP20)]

-6.30673

-6.29516

icsd-189786-[Si(oS16)]

-6.27184

-6.27214

icsd-108682-[Pr(hP6)]

-6.24828

-6.25205

icsd-248500-[O2(mS4)]

-6.24817

-6.24992

icsd-165725-[Co(tP28)]

-6.23386

-6.22777

icsd-15535-[O2(hR2)]

-6.22142

-6.22031

icsd-104296-[Hg(LT)]

-6.22141

-6.22027

icsd-653045-[Se(gamma)]

-6.22141

-6.22026

icsd-236858-[O8]

-6.22035

-6.21734

icsd-609832-[P(black)]

-6.21666

-6.21651

icsd-161381-[K(HP)]

-6.21088

-6.2138

icsd-652876-[hcp-Mg]

-6.20225

-6.20005

icsd-616526-[As]

-6.20118

-6.20056

icsd-52914-[ccp-Cu]

-6.20117

-6.20096

icsd-245956-[Ge]

-6.19606

-6.19955

icsd-182587-[Nickeline-NiAs]

-6.18882

-6.18824

icsd-652633-[Sm]

-6.18155

-6.18209

icsd-43251-[S8(Fddd)]

-6.15634

-6.15656

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

-6.12749

-6.15817

icsd-165132-[B28]

-6.09517

-6.10195

icsd-37090-[S6]

-6.09028

-6.08857

icsd-24892-[N2]

-6.08739

-6.08788

icsd-173517-[Ge(HP)]

-6.07333

-6.08418

icsd-189460-[MnP]

-6.04756

-6.0497

icsd-236662-[Sn]

-6.02463

-6.02153

icsd-56503-[GaSb]

-6.02463

-6.02153

icsd-26463-[S12]

-6.01169

-6.02069

icsd-182732-[BN(P1)]

-6.00463

-6.09727

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

-6.0026

-6.00174

icsd-162242-[Ca(III)]

-6.00259

-6.00193

icsd-43539-[Ga(Cmcm)]

-5.98485

-5.98592

icsd-109018-[Cs(HP)]

-5.96369

-5.96667

icsd-189436-[B(tP50)]

-5.94474

-5.95028

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

-5.94045

-5.93956

icsd-162256-[Ga]

-5.93754

-5.93957

icsd-188336-[(Ca8)xCa2]

-5.83417

-5.83398

icsd-43211-[Po(alpha)]

-5.65356

-5.65456

icsd-181082-[C(P1)]

-5.65356

-5.6546

icsd-28540-[H2]

-5.65355

-5.65283

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

-5.65354

-5.6504

icsd-109027-[Sr(HP)]

-5.65353

-5.65306

icsd-62747-[B(hR12)]

-5.5782

-5.58107

icsd-167204-[Ge(hP8)]

-5.4701

-5.47147

icsd-88820-[Si(HP)]

-5.16627

-5.16502

icsd-644520-[N2(epsilon)]

-4.99584

-4.99929

icsd-245950-[Ge(cF136)]

-4.82788

-4.82888

icsd-88815-[Graphite(oS16)]

-4.54735

-4.55372

icsd-185973-[C3N2]

-4.24081

-4.22133

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

-4.15418

-4.15376

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

-4.12609

-4.1219

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

26.4124

2.9781

2.9781

2.9781

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

54.567

4.5964

4.5964

2.5828

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

39.5933

4.3711

4.3711

2.3928

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

122.7031

2.8546

2.8546

17.3871

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

106.9035

2.2948

5.1243

9.0908

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

141.4193

5.21

5.21

5.21

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

14.2696

2.4255

2.4255

2.4255

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

54.5878

3.7934

3.7934

3.7934

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

26.4124

2.9781

2.9781

2.9781

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

52.8014

2.9824

4.0943

4.3242

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

238.2

133.7

133.7

0.0

0.0

0.0

133.7

238.2

133.7

0.0

0.0

0.0

133.7

133.7

238.2

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 [Sn]

1

2

3

4

5

6

264.3

100.4

138.7

0.0

0.0

0.0

100.4

264.3

138.7

0.0

0.0

0.0

138.7

138.7

383.3

0.0

0.0

0.0

0.0

0.0

0.0

53.9

0.0

0.0

0.0

0.0

0.0

0.0

53.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

245.9

176.2

163.1

0.0

0.0

0.0

176.2

255.0

149.9

0.0

11.9

0.0

163.1

149.9

269.4

0.0

0.0

0.0

0.0

0.0

0.0

40.8

0.0

0.0

0.0

11.9

0.0

0.0

29.8

0.0

0.0

0.0

0.0

0.0

0.0

64.7
Elastic constants [Sm]

1

2

3

4

5

6

209.3

172.5

186.2

9.6

0.0

0.0

172.5

209.3

186.2

0.0

0.0

0.0

186.2

186.2

224.3

0.6

0.0

0.0

9.6

0.0

0.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

9.6

0.0

0.0

0.0

0.0

9.6

18.4
Elastic constants [La]

1

2

3

4

5

6

264.9

130.4

174.1

0.0

0.0

0.0

130.4

255.2

130.2

0.0

0.0

0.0

174.1

130.2

201.8

0.0

0.0

0.0

0.0

0.0

0.0

40.9

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

21.3
Elastic constants [diamond]

1

2

3

4

5

6

0.0

113.9

113.9

0.0

0.0

0.0

113.9

0.0

113.9

0.0

0.0

0.0

113.9

113.9

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

0.0
Elastic constants [sc]

1

2

3

4

5

6

200.4

54.2

54.2

0.0

0.0

0.0

54.2

200.4

54.2

0.0

0.0

0.0

54.2

54.2

200.4

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

20.4

261.6

261.6

0.0

0.0

0.0

261.6

20.4

261.6

0.0

0.0

0.0

261.6

261.6

20.4

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

238.2

133.7

133.7

0.0

0.0

0.0

133.7

238.2

133.7

0.0

0.0

0.0

133.7

133.7

238.2

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 [hcp]

1

2

3

4

5

6

239.1

140.6

132.9

0.0

0.0

0.0

140.6

195.0

183.1

0.0

0.0

0.0

132.9

183.1

217.0

0.0

0.0

0.0

0.0

0.0

0.0

60.4

0.0

0.0

0.0

0.0

0.0

0.0

12.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0