polymlp-00069 (V-2024-07-19)

Energy distribution

../../../../_images/distribution2802.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred627.png

Equation of state

../../../../_images/polymlp_eos627.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep627.png

Phonon density of states

../../../../_images/polymlp_phonon_dos627.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-2091-[Se3S5]

-6.46266

-6.46227

icsd-653719-[Bi]

-6.46257

-6.46248

icsd-105489-[FeB]

-6.45887

-6.45738

icsd-97742-[Sb2Te3]

-6.45881

-6.45811

icsd-656457-[Po(hR1)]

-6.45879

-6.45828

icsd-31829-[Graphite(3R)]

-6.45873

-6.45838

icsd-76156-[bcc-W]

-6.45872

-6.45811

icsd-43216-[Sn(tI2)]

-6.45872

-6.45811

icsd-52412-[Sc]

-6.45872

-6.45811

icsd-246446-[Bi(III)]

-6.45872

-6.45811

icsd-157920-[IrV]

-6.45871

-6.4581

icsd-648333-[Pa]

-6.45871

-6.4581

icsd-42679-[Sb(mP4)]

-6.45871

-6.4581

icsd-30606-[Se(beta)]

-6.4587

-6.45808

icsd-109012-[Li(cI16)]

-6.4587

-6.45755

icsd-194468-[I2]

-6.45868

-6.45805

icsd-108326-[Cr3Si]

-6.40897

-6.4071

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

-6.40533

-6.41524

icsd-76041-[U(beta)]

-6.40533

-6.41525

icsd-280872-[Ta(tP30)]

-6.40501

-6.4153

icsd-57192-[Cs(tP8)]

-6.38147

-6.38449

icsd-52501-[Te(mP4)]

-6.37861

-6.38617

icsd-639810-[In]

-6.3744

-6.37726

icsd-168172-[I(Immm)]

-6.37439

-6.37719

icsd-248474-[Pu(oF8)]

-6.36393

-6.3613

icsd-31692-[Pu(mP16)]

-6.35144

-6.35872

icsd-653381-[U]

-6.35129

-6.35894

icsd-52916-[La]

-6.35013

-6.34401

icsd-193439-[Graphite(2H)]

-6.34291

-6.34669

icsd-31170-[C(P63mc)]

-6.34291

-6.34669

icsd-56897-[SmNiSb]

-6.33881

-6.34058

icsd-187431-[CaHg2]

-6.33878

-6.34058

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

-6.33726

-6.3434

icsd-653797-[Pu(mS34)]

-6.32611

-6.32928

icsd-642937-[Mn(cP20)]

-6.31136

-6.29516

icsd-189786-[Si(oS16)]

-6.2659

-6.27214

icsd-248500-[O2(mS4)]

-6.24934

-6.24992

icsd-108682-[Pr(hP6)]

-6.24243

-6.25205

icsd-165725-[Co(tP28)]

-6.24223

-6.22777

icsd-653045-[Se(gamma)]

-6.21979

-6.22026

icsd-104296-[Hg(LT)]

-6.21978

-6.22027

icsd-15535-[O2(hR2)]

-6.21977

-6.22031

icsd-236858-[O8]

-6.21902

-6.21734

icsd-609832-[P(black)]

-6.21502

-6.21651

icsd-161381-[K(HP)]

-6.21368

-6.2138

icsd-652876-[hcp-Mg]

-6.21087

-6.20005

icsd-616526-[As]

-6.20254

-6.20056

icsd-52914-[ccp-Cu]

-6.20254

-6.20096

icsd-245956-[Ge]

-6.19465

-6.19955

icsd-182587-[Nickeline-NiAs]

-6.1884

-6.18824

icsd-652633-[Sm]

-6.17952

-6.18209

icsd-43251-[S8(Fddd)]

-6.15575

-6.15656

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

-6.12121

-6.15817

icsd-165132-[B28]

-6.09798

-6.10195

icsd-24892-[N2]

-6.08787

-6.08788

icsd-37090-[S6]

-6.07589

-6.08857

icsd-173517-[Ge(HP)]

-6.07291

-6.08418

icsd-189460-[MnP]

-6.04335

-6.0497

icsd-236662-[Sn]

-6.01958

-6.02153

icsd-56503-[GaSb]

-6.01958

-6.02153

icsd-26463-[S12]

-6.00813

-6.02069

icsd-162242-[Ca(III)]

-6.00035

-6.00193

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

-6.00035

-6.00174

icsd-182732-[BN(P1)]

-5.99991

-6.09727

icsd-43539-[Ga(Cmcm)]

-5.97738

-5.98592

icsd-109018-[Cs(HP)]

-5.9614

-5.96667

icsd-189436-[B(tP50)]

-5.94099

-5.95028

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

-5.93917

-5.93956

icsd-162256-[Ga]

-5.93732

-5.93957

icsd-188336-[(Ca8)xCa2]

-5.8318

-5.83398

icsd-43211-[Po(alpha)]

-5.65236

-5.65456

icsd-181082-[C(P1)]

-5.65236

-5.6546

icsd-28540-[H2]

-5.65235

-5.65283

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

-5.65235

-5.6504

icsd-109027-[Sr(HP)]

-5.65233

-5.65306

icsd-62747-[B(hR12)]

-5.57462

-5.58107

icsd-167204-[Ge(hP8)]

-5.46906

-5.47147

icsd-88820-[Si(HP)]

-5.16358

-5.16502

icsd-644520-[N2(epsilon)]

-4.9918

-4.99929

icsd-245950-[Ge(cF136)]

-4.8284

-4.82888

icsd-88815-[Graphite(oS16)]

-4.5457

-4.55372

icsd-185973-[C3N2]

-4.23572

-4.22133

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

-4.15521

-4.15376

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

-4.12793

-4.1219

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

26.4116

2.978

2.978

2.978

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

54.651

4.5997

4.5997

2.5831

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

39.5901

4.363

4.363

2.4015

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

122.6931

2.6029

2.6029

20.9102

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

106.7733

2.3086

5.135

9.0068

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

141.4223

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

14.2685

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

54.5057

3.7915

3.7915

3.7915

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

26.4116

2.978

2.978

2.978

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

52.7624

2.9844

4.0423

4.3735

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

267.0

119.8

119.8

0.0

0.0

0.0

119.8

267.0

119.8

0.0

0.0

0.0

119.8

119.8

267.0

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 [Sn]

1

2

3

4

5

6

228.3

97.9

131.8

0.0

0.0

0.0

97.9

228.3

131.8

0.0

0.0

0.0

131.8

131.8

386.3

0.0

0.0

0.0

0.0

0.0

0.0

51.4

0.0

0.0

0.0

0.0

0.0

0.0

51.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

239.7

186.3

156.0

0.0

9.6

0.0

186.3

243.2

136.8

0.0

7.4

0.0

156.0

136.8

283.3

0.0

0.0

0.0

0.0

0.0

0.0

26.0

0.0

0.0

9.6

7.4

0.0

0.0

29.4

0.0

0.0

0.0

0.0

0.0

0.0

70.7
Elastic constants [Sm]

1

2

3

4

5

6

155.0

256.8

176.0

15.0

0.0

0.0

256.8

155.0

176.0

0.0

0.0

0.0

176.0

176.0

282.3

0.0

0.0

0.0

15.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

15.0

0.0

0.0

0.0

0.0

15.0

0.0
Elastic constants [La]

1

2

3

4

5

6

298.0

136.3

182.8

0.0

0.0

0.0

136.3

251.4

145.6

0.0

0.0

0.0

182.8

145.6

203.1

0.0

0.0

0.0

0.0

0.0

0.0

43.1

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

24.8
Elastic constants [diamond]

1

2

3

4

5

6

0.0

94.8

94.8

0.0

0.0

0.0

94.8

0.0

94.8

0.0

0.0

0.0

94.8

94.8

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

142.7

64.3

64.3

0.0

0.0

0.0

64.3

142.7

64.3

0.0

0.0

0.0

64.3

64.3

142.7

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 [fcc]

1

2

3

4

5

6

28.7

269.2

269.2

0.0

0.0

0.0

269.2

28.7

269.2

0.0

0.0

0.0

269.2

269.2

28.7

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

267.0

119.8

119.8

0.0

0.0

0.0

119.8

267.0

119.8

0.0

0.0

0.0

119.8

119.8

267.0

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 [hcp]

1

2

3

4

5

6

264.5

120.1

131.9

0.0

0.0

0.0

120.1

249.3

185.4

0.0

0.0

0.0

131.9

185.4

218.2

0.0

0.0

0.0

0.0

0.0

0.0

73.9

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

4.2