polymlp-00125 (In-2024-06-05)

Energy distribution

../../../../_images/distribution2477.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred302.png

Equation of state

../../../../_images/polymlp_eos302.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep302.png

Phonon density of states

../../../../_images/polymlp_phonon_dos302.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-2.33171

-2.33156

icsd-52914-[ccp-Cu]

-2.3317

-2.33187

icsd-653045-[Se(gamma)]

-2.33162

-2.33234

icsd-194468-[I2]

-2.33158

-2.33315

icsd-248500-[O2(mS4)]

-2.3315

-2.33125

icsd-57192-[Cs(tP8)]

-2.33145

-2.33341

icsd-189786-[Si(oS16)]

-2.33142

-2.33339

icsd-168172-[I(Immm)]

-2.3314

-2.33201

icsd-108682-[Pr(hP6)]

-2.33137

-2.33133

icsd-639810-[In]

-2.33135

-2.33202

icsd-236858-[O8]

-2.33123

-2.33195

icsd-157920-[IrV]

-2.33123

-2.32804

icsd-652633-[Sm]

-2.32829

-2.32619

icsd-31692-[Pu(mP16)]

-2.32628

-2.3275

icsd-652876-[hcp-Mg]

-2.3262

-2.32631

icsd-653381-[U]

-2.32604

-2.32418

icsd-30606-[Se(beta)]

-2.32575

-2.32601

icsd-189460-[MnP]

-2.32549

-2.32479

icsd-248474-[Pu(oF8)]

-2.32345

-2.32383

icsd-246446-[Bi(III)]

-2.3216

-2.32567

icsd-52412-[Sc]

-2.3216

-2.32204

icsd-43216-[Sn(tI2)]

-2.32156

-2.32559

icsd-648333-[Pa]

-2.32155

-2.32556

icsd-105489-[FeB]

-2.32154

-2.32178

icsd-653719-[Bi]

-2.32143

-2.32189

icsd-76156-[bcc-W]

-2.32114

-2.31775

icsd-109012-[Li(cI16)]

-2.32103

-2.32374

icsd-97742-[Sb2Te3]

-2.32092

-2.32157

icsd-644520-[N2(epsilon)]

-2.32091

-2.32332

icsd-656457-[Po(hR1)]

-2.32089

-2.32321

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

-2.31863

-2.31782

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

-2.31707

-2.32051

icsd-42679-[Sb(mP4)]

-2.31266

-2.31564

icsd-15535-[O2(hR2)]

-2.31245

-2.31332

icsd-43539-[Ga(Cmcm)]

-2.31232

-2.31445

icsd-24892-[N2]

-2.31193

-2.31412

icsd-187431-[CaHg2]

-2.31116

-2.31177

icsd-56897-[SmNiSb]

-2.31116

-2.31177

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

-2.30845

-2.30944

icsd-280872-[Ta(tP30)]

-2.30837

-2.30941

icsd-76041-[U(beta)]

-2.30828

-2.30911

icsd-642937-[Mn(cP20)]

-2.30749

-2.30753

icsd-653797-[Pu(mS34)]

-2.30535

-2.30549

icsd-27249-[CO]

-2.30273

-2.30215

icsd-108326-[Cr3Si]

-2.29883

-2.29512

icsd-165132-[B28]

-2.29485

-2.29427

icsd-165725-[Co(tP28)]

-2.29096

-2.28969

icsd-609832-[P(black)]

-2.29004

-2.29076

icsd-109018-[Cs(HP)]

-2.28835

-2.28797

icsd-37090-[S6]

-2.28486

-2.29025

icsd-2091-[Se3S5]

-2.28307

-2.28222

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

-2.27977

-2.27752

icsd-162256-[Ga]

-2.27966

-2.28051

icsd-236662-[Sn]

-2.26585

-2.26693

icsd-56503-[GaSb]

-2.26584

-2.26692

icsd-188336-[(Ca8)xCa2]

-2.25865

-2.25937

icsd-43251-[S8(Fddd)]

-2.25517

-2.25715

icsd-182587-[Nickeline-NiAs]

-2.24442

-2.2436

icsd-26482-[N2(cP8)]

-2.23286

-2.22967

icsd-52501-[Te(mP4)]

-2.2325

-2.23088

icsd-616526-[As]

-2.23223

-2.23239

icsd-181082-[C(P1)]

-2.23222

-2.22898

icsd-109027-[Sr(HP)]

-2.23222

-2.22897

icsd-43211-[Po(alpha)]

-2.23221

-2.22896

icsd-182732-[BN(P1)]

-2.23221

-2.22897

icsd-162242-[Ca(III)]

-2.23217

-2.23042

icsd-28540-[H2]

-2.23203

-2.23052

icsd-189436-[B(tP50)]

-2.21013

-2.21105

icsd-88815-[Graphite(oS16)]

-2.20476

-2.20836

icsd-26463-[S12]

-2.16832

-2.16984

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

-2.16312

-2.16247

icsd-31170-[C(P63mc)]

-2.14343

-2.14461

icsd-193439-[Graphite(2H)]

-2.14314

-2.14432

icsd-245956-[Ge]

-2.07676

-2.07672

icsd-88820-[Si(HP)]

-2.07639

-2.07796

icsd-173517-[Ge(HP)]

-2.0323

-2.0319

icsd-185973-[C3N2]

-1.99567

-1.99503

icsd-31829-[Graphite(3R)]

-1.98832

-1.98957

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

-1.98829

-1.98736

icsd-167204-[Ge(hP8)]

-1.98664

-1.98813

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

-1.98171

-1.98248

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

-1.96988

-1.9683

icsd-245950-[Ge(cF136)]

-1.94823

-1.94849

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

110.0473

4.7921

4.7921

4.7921

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5526

3.8156

3.8156

3.8156

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

110.8856

3.3803

5.8548

5.6028

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.4869

3.0894

3.0894

3.0894

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

303.5739

6.7208

6.7208

6.7208

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

28.4553

3.2609

3.2609

3.09

90.0

90.0

120.0
Lattice constants [Ga(Cmcm)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

112.3206

3.1702

10.5979

3.3431

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.0236

3.3885

3.3885

4.7921

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

115.2858

6.035

6.035

3.1653

90.0

90.0

90.0
Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5642

3.9317

3.9317

3.5944

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

35.3

33.6

33.6

0.0

0.0

0.0

33.6

35.3

33.6

0.0

0.0

0.0

33.6

33.6

35.3

0.0

0.0

0.0

0.0

0.0

0.0

9.4

0.0

0.0

0.0

0.0

0.0

0.0

9.4

0.0

0.0

0.0

0.0

0.0

0.0

9.4
Elastic constants [bcc]

1

2

3

4

5

6

35.0

38.1

38.1

0.0

0.0

0.0

38.1

35.0

38.1

0.0

0.0

0.0

38.1

38.1

35.0

0.0

0.0

0.0

0.0

0.0

0.0

9.3

0.0

0.0

0.0

0.0

0.0

0.0

9.3

0.0

0.0

0.0

0.0

0.0

0.0

9.3
Elastic constants [hcp]

1

2

3

4

5

6

45.8

33.4

29.7

0.0

0.0

0.0

33.4

45.8

29.7

0.0

0.0

0.0

29.7

29.7

49.7

0.0

0.0

0.0

0.0

0.0

0.0

2.0

0.0

0.0

0.0

0.0

0.0

0.0

2.0

0.0

0.0

0.0

0.0

0.0

0.0

6.2
Elastic constants [sc]

1

2

3

4

5

6

68.9

13.6

13.6

0.0

0.0

0.0

13.6

68.9

13.6

0.0

0.0

0.0

13.6

13.6

68.9

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
Elastic constants [diamond]

1

2

3

4

5

6

13.5

20.1

20.1

0.0

0.0

0.0

20.1

13.5

20.1

0.0

0.0

0.0

20.1

20.1

13.5

0.0

0.0

0.0

0.0

0.0

0.0

16.4

0.0

0.0

0.0

0.0

0.0

0.0

16.4

0.0

0.0

0.0

0.0

0.0

0.0

16.4
Elastic constants [Ga]

1

2

3

4

5

6

50.7

12.0

12.0

0.0

0.0

0.0

12.0

46.7

32.0

0.0

0.0

0.0

12.0

32.0

46.7

0.0

0.0

0.0

0.0

0.0

0.0

7.4

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
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

59.5

24.3

19.0

0.0

0.0

0.0

24.3

44.6

35.4

0.0

0.0

0.0

19.0

35.4

46.0

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

1.1

0.0

0.0

0.0

0.0

0.0

0.0

4.7
Elastic constants [In]

1

2

3

4

5

6

43.8

25.2

33.6

0.0

0.0

0.0

25.2

43.8

33.6

0.0

0.0

0.0

33.6

33.6

35.3

0.0

0.0

0.0

0.0

0.0

0.0

9.3

0.0

0.0

0.0

0.0

0.0

0.0

9.3

0.0

0.0

0.0

0.0

0.0

0.0

0.9
Elastic constants [Sn]

1

2

3

4

5

6

56.7

12.0

18.4

0.0

0.0

0.0

12.0

56.7

18.4

0.0

0.0

0.0

18.4

18.4

48.7

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 [Sn(tI2)]

1

2

3

4

5

6

32.5

41.0

35.6

0.0

0.0

0.0

41.0

32.5

35.6

0.0

0.0

0.0

35.6

35.6

39.2

0.0

0.0

0.0

0.0

0.0

0.0

6.8

0.0

0.0

0.0

0.0

0.0

0.0

6.8

0.0

0.0

0.0

0.0

0.0

0.0

12.2